Coquimbite Demartin F, Castellano C, Gramaccioli C M, Campostrini I The Canadian Mineralogist 48 (2010) 323-333 Aluminum-for-iron substitution, hydrogen bonding, and a novel structure-type in coquimbite-like minerals Locality: La Alcaparrosa, Chile _database_code_amcsd 0006334 10.9370 10.9370 17.0813 90 90 120 P-31c atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) Al1 0 0 0 .761 .01350 .01171 .01171 .01707 .00586 0 0 Fe1 0 0 0 .239 .01350 .01171 .01171 .01707 .00586 0 0 Fe2 1/3 2/3 .25 .01147 .01087 .01087 .01265 .00544 0 0 Fe3 2/3 1/3 .002498 .01703 .01800 .01800 .01508 .00900 0 0 S .244809 .415175 .123067 .01412 .01402 .01139 .01586 .00554 -.00059 -.00226 O1 .31847 .34563 .09110 .02376 .02056 .01930 .0325 .01076 -.00008 -.00920 O2 .10858 .31136 .15507 .02223 .01748 .01813 .0239 .00352 .00309 .00037 O3 .21976 .49418 .06020 .02146 .02232 .01950 .01972 .00832 -.00414 .00171 O4 .33579 .51624 .18451 .01732 .01841 .01524 .01858 .00861 -.00413 -.00573 OW1 .16668 .07066 .06225 .02367 .02285 .01619 .0306 .00870 -.00893 -.00207 OW2 .44922 .11635 .20994 .03175 .0313 .0268 .0314 .01032 .00318 -.00226 OW3 .57200 .16221 .07123 .02949 .03932 .02753 .0273 .02098 .01408 .01067 H11 .1851 .0205 .0924 .085 H12 .2264 .1545 .0760 .073 H21 .3722 .0384 .2091 .040 H22a .5068 .1020 .2363 .50 .044 H22b .4342 .1729 .2362 .50 .034 H31 .5930 .0987 .0751 .060 H32 .5317 .1528 .1142 .041